methyl 3'-acetyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
| Internal ID | afc5b6af-42fb-4f2d-afc3-8eac90a4a3b3 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl 3'-acetyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| SMILES (Canonical) | CC1CCC(C(C12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCC(C(C12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)C |
| InChI | InChI=1S/C20H26O5/c1-12-6-9-17(24-13(2)21)19(3,4)20(12)11-15-10-14(18(22)23-5)7-8-16(15)25-20/h7-8,10,12,17H,6,9,11H2,1-5H3 |
| InChI Key | YATLABLTRNDGCJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of methyl 3'-acetyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-acetyloxy-226-trimethylspiro3h-1-benzofuran-21-cyclohexane-5-carboxylate.jpg "2D Structure of methyl 3'-acetyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.49% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.16% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.08% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.15% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.80% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.54% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.59% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Heliotropium filifolium |
| PubChem | 91306962 |
| LOTUS | LTS0076569 |
| wikiData | Q105345575 |